ChemSpider 2D Image | MFCD08692548 | C14H15N3

MFCD08692548

  • Molecular FormulaC14H15N3
  • Average mass225.289 Da
  • Monoisotopic mass225.126602 Da
  • ChemSpider ID20571925

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Phenyl-5-(1-pyrrolidinyl)pyrazin [German] [ACD/IUPAC Name]
2-Phenyl-5-(1-pyrrolidinyl)pyrazine [ACD/IUPAC Name]
2-Phényl-5-(1-pyrrolidinyl)pyrazine [French] [ACD/IUPAC Name]
2-phenyl-5-(pyrrolidin-1-yl)pyrazine
2-Phenyl-5-pyrrolidin-1-yl-pyrazine
MFCD08692548
Pyrazine, 2-phenyl-5-(1-pyrrolidinyl)- [ACD/Index Name]
2-phenyl-5-pyrrolidin-1-ylpyrazine
912763-41-8 [RN]
atoms 17 bonds 19

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 396.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.8±27.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 67.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.80
    ACD/KOC (pH 5.5): 1030.67
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.06
    ACD/KOC (pH 7.4): 1033.03
    Polar Surface Area: 29 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 195.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-006  (Modified Grain method)
    Subcooled liquid VP: 6.46E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.74
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3222.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.953E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -6.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5631
   Biowin2 (Non-Linear Model)     :   0.3511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0935
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1687
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00861 Pa (6.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000348 
       Octanol/air (Koa) model:  0.00883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  0.414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2216 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1309
      Log Koc:  3.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.078 (BCF = 119.8)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.173E+005  hours   (1.322E+004 days)
    Half-Life from Model Lake : 3.461E+006  hours   (1.442E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0194          8.22         1000       
   Water     11.8            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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